4,11-Triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis[[3-[[4-[(2,5-disulfophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]propyl]amino]-, hexasodium salt

85153-92-0

CAS Name

4,11-Triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis[[3-[[4-[(2,5-disulfophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]propyl]amino]-, sodium salt (1:6)

Molecular Formula

C₄₂H₃₄Cl₂F₂N₁₄O₂₀S₆.6Na

Other Names and Identifiers

InChI

InChI=1S/C42H34Cl2F2N14O20S6.6Na/c43-27-30-34(80-32-20(52-30)6-8-22(36(32)86(76,77)78)48-12-2-14-50-40-56-38(46)58-42(60-40)54-24-16-18(82(64,65)66)4-10-26(24)84(70,71)72)28(44)29-33(27)79-31-19(51-29)5-7-21(35(31)85(73,74)75)47-11-1-13-49-39-55-37(45)57-41(59-39)53-23-15-17(81(61,62)63)3-9-25(23)83(67,68)69;;;;;;/h3-10,15-16,47-48H,1-2,11-14H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,49,53,55,57,59)(H2,50,54,56,58,60);;;;;;

InChIKey

InChIKey=LNQYEUYNGWKYAT-UHFFFAOYSA-N

SMILES

S(=O)(=O)(O)C1=C2C(N=C3C(O2)=C(Cl)C=4C(=C3Cl)OC=5C(N4)=CC=C(NCCCNC=6N=C(NC7=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C7)N=C(F)N6)C5S(=O)(=O)O)=CC=C1NCCCNC=8N=C(NC9=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C9)N=C(F)N8.[Na]

Canonical SMILES

[Na].O=S(=O)(O)C1=CC=C(C(=C1)NC2=NC(F)=NC(=N2)NCCCNC3=CC=C4N=C5C(Cl)=C6OC7=C(N=C6C(Cl)=C5OC4=C3S(=O)(=O)O)C=CC(NCCCNC=8N=C(F)N=C(N8)NC9=CC(=CC=C9S(=O)(=O)O)S(=O)(=O)O)=C7S(=O)(=O)O)S(=O)(=O)O

Other Names for this Substance